2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile

C31H18Br2N4O3 — CID 126292336

IUPAC2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C31H18Br2N4O3/c32-24-13-19(14-25(33)29(24)39-18-22-9-2-1-8-21(22)16-34)17-35-37-30(28-15-20-7-3-6-12-27(20)40-28)36-26-11-5-4-10-23(26)31(37)38/h1-15,17H,18H2
InChIKeyVYIHFAMNGJPNDN-UHFFFAOYSA-N
MW654.32 g/mol
LogP7.67
Rot. Bonds6

About 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile

2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile (PubChem CID 126292336) has the molecular formula C31H18Br2N4O3 and a molecular weight of 654.32 g/mol. Its IUPAC name is 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile
PubChem CID126292336
Molecular FormulaC31H18Br2N4O3
Molecular Weight654.32 g/mol
Exact Mass651.97
IUPAC Name2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C31H18Br2N4O3/c32-24-13-19(14-25(33)29(24)39-18-22-9-2-1-8-21(22)16-34)17-35-37-30(28-15-20-7-3-6-12-27(20)40-28)36-26-11-5-4-10-23(26)31(37)38/h1-15,17H,18H2
InChIKeyVYIHFAMNGJPNDN-UHFFFAOYSA-N
XLogP7.67
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.32
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile with MolForge

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Related Compounds

2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile
CID 126294132
2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126407589
2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298388
2-(1-benzofuran-2-yl)-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126301804
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile
CID 126291958
2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126287877
2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile
CID 126295730
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126313844
2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 126302013
2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126287368
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126309413
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298334

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile (CID 126292336) is 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br.
What is the InChIKey of 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile?
The InChIKey is VYIHFAMNGJPNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Br2N4O3/c32-24-13-19(14-25(33)29(24)39-18-22-9-2-1-8-21(22)16-34)17-35-37-30(28-15-20-7-3-6-12-27(20)40-28)36-26-11-5-4-10-23(26)31(37)38/h1-15,17H,18H2.
What are the key properties of 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile?
2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile has a molecular weight of 654.32 g/mol, XLogP of 7.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126292336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).